ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole

C13H19N3 — CID 142333133

IUPACethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole
SMILESCC.CCc1ccc(-n2cnc(C)n2)cc1
InChIInChI=1S/C11H13N3.C2H6/c1-3-10-4-6-11(7-5-10)14-8-12-9(2)13-14;1-2/h4-8H,3H2,1-2H3;1-2H3
InChIKeyNLQRNUHNSAACAU-UHFFFAOYSA-N
MW217.32 g/mol
LogP3.16
Rot. Bonds2

About ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole

ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole (PubChem CID 142333133) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Nameethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole
PubChem CID142333133
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Nameethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole
SMILESCC.CCc1ccc(-n2cnc(C)n2)cc1
InChIInChI=1S/C11H13N3.C2H6/c1-3-10-4-6-11(7-5-10)14-8-12-9(2)13-14;1-2/h4-8H,3H2,1-2H3;1-2H3
InChIKeyNLQRNUHNSAACAU-UHFFFAOYSA-N
XLogP3.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole?
The IUPAC name of ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole (CID 142333133) is ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole.
What is the SMILES notation for ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole?
The canonical SMILES for ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole is CC.CCc1ccc(-n2cnc(C)n2)cc1.
What is the InChIKey of ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole?
The InChIKey is NLQRNUHNSAACAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3.C2H6/c1-3-10-4-6-11(7-5-10)14-8-12-9(2)13-14;1-2/h4-8H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole?
ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole has a molecular weight of 217.32 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 142333133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).